tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate

C21H31BrN4O3 — CID 170083087

About tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate

tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 170083087) has the molecular formula C21H31BrN4O3 and a molecular weight of 467.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate
• PubChem CID: 170083087
• Molecular Formula: C21H31BrN4O3
• Molecular Weight: 467.41 g/mol
• Exact Mass: 466.16
• IUPAC Name: tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate
• SMILES: Cc1ccc(Br)nc1NC(=O)[C@@H]1CC(CN(C)C)C2CC2N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H31BrN4O3/c1-12-7-8-17(22)23-18(12)24-19(27)16-9-13(11-25(5)6)14-10-15(14)26(16)20(28)29-21(2,3)4/h7-8,13-16H,9-11H2,1-6H3,(H,23,24,27)/t13?,14?,15?,16-/m0/s1
• InChIKey: RDFZEKPOLYEFNV-AUSYRVNMSA-N
• XLogP: 3.67
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.41
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate (CID 170083087) is tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate is Cc1ccc(Br)nc1NC(=O)[C@@H]1CC(CN(C)C)C2CC2N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate?

The InChIKey is RDFZEKPOLYEFNV-AUSYRVNMSA-N. The full InChI is InChI=1S/C21H31BrN4O3/c1-12-7-8-17(22)23-18(12)24-19(27)16-9-13(11-25(5)6)14-10-15(14)26(16)20(28)29-21(2,3)4/h7-8,13-16H,9-11H2,1-6H3,(H,23,24,27)/t13?,14?,15?,16-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate?

tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 467.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 170083087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).